(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H28O12 — CID 57369639

IUPAC(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(C)c2c(c(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)[C@@H]3O)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/t15?,16-,17-,20?,23+/m0/s1
InChIKeyBYFGTSAYQQIUCN-JTKALAOESA-N
MW496.47 g/mol
LogP0.30
Rot. Bonds9

About (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 57369639) has the molecular formula C23H28O12 and a molecular weight of 496.47 g/mol. Its IUPAC name is (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID57369639
Molecular FormulaC23H28O12
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(C)c2c(c(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)[C@@H]3O)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/t15?,16-,17-,20?,23+/m0/s1
InChIKeyBYFGTSAYQQIUCN-JTKALAOESA-N
XLogP0.30
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 57369639) is (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1c(C)c2c(c(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)[C@@H]3O)c1CC=C(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BYFGTSAYQQIUCN-JTKALAOESA-N. The full InChI is InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/t15?,16-,17-,20?,23+/m0/s1.
What are the key properties of (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 496.47 g/mol, XLogP of 0.30, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 57369639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).